methylsulfanylmethyl pyrimidine-5-carboxylate

C7H8N2O2S — CID 141203447

IUPACmethylsulfanylmethyl pyrimidine-5-carboxylate
SMILESCSCOC(=O)c1cncnc1
InChIInChI=1S/C7H8N2O2S/c1-12-5-11-7(10)6-2-8-4-9-3-6/h2-4H,5H2,1H3
InChIKeyFKWBYLRMMJTYJG-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.95
Rot. Bonds3

About methylsulfanylmethyl pyrimidine-5-carboxylate

methylsulfanylmethyl pyrimidine-5-carboxylate (PubChem CID 141203447) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is methylsulfanylmethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethylsulfanylmethyl pyrimidine-5-carboxylate
PubChem CID141203447
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Namemethylsulfanylmethyl pyrimidine-5-carboxylate
SMILESCSCOC(=O)c1cncnc1
InChIInChI=1S/C7H8N2O2S/c1-12-5-11-7(10)6-2-8-4-9-3-6/h2-4H,5H2,1H3
InChIKeyFKWBYLRMMJTYJG-UHFFFAOYSA-N
XLogP0.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

fluoromethyl pyrimidine-5-carboxylate
CID 151471551
prop-2-enyl pyrimidine-5-carboxylate
CID 67459834
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
butan-2-yl pyrimidine-5-carboxylate
CID 159134855
(carbamoylamino) pyrimidine-5-carboxylate
CID 174908847
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
pyrimidine-5-carboxamide;tetrahydrochloride
CID 141352589
2-pyridin-2-ylethyl pyrimidine-5-carboxylate
CID 141091460
propyl 4-(pyrimidine-5-carbonylamino)benzoate
CID 104625950
[4-(2-methylpropyl)phenyl] pyrimidine-5-carboxylate
CID 135308129
2-propan-2-ylsulfanyl-1-pyrimidin-5-ylethanone
CID 65134851
cyclopentyl pyrimidine-5-carboxylate
CID 59148591

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl pyrimidine-5-carboxylate?
The IUPAC name of methylsulfanylmethyl pyrimidine-5-carboxylate (CID 141203447) is methylsulfanylmethyl pyrimidine-5-carboxylate.
What is the SMILES notation for methylsulfanylmethyl pyrimidine-5-carboxylate?
The canonical SMILES for methylsulfanylmethyl pyrimidine-5-carboxylate is CSCOC(=O)c1cncnc1.
What is the InChIKey of methylsulfanylmethyl pyrimidine-5-carboxylate?
The InChIKey is FKWBYLRMMJTYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-12-5-11-7(10)6-2-8-4-9-3-6/h2-4H,5H2,1H3.
What are the key properties of methylsulfanylmethyl pyrimidine-5-carboxylate?
methylsulfanylmethyl pyrimidine-5-carboxylate has a molecular weight of 184.22 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 141203447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).